r27737 - /trunk/test_suite/system_tests/rdc.py -- March 03, 2015 - 13:51

Author: bugman
Date: Tue Mar  3 13:51:18 2015
New Revision: 27737

URL: http://svn.gna.org/viewcvs/relax?rev=27737&view=rev
Log:
Created the Rdc.test_rdc_copy_back_calc system test.

This will be used to implement the back_calc Boolean argument for the 
rdc.copy user function to
allow not only measured, but also back-calculated RDC values to be copied.


Modified:
    trunk/test_suite/system_tests/rdc.py

Modified: trunk/test_suite/system_tests/rdc.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/test_suite/system_tests/rdc.py?rev=27737&r1=27736&r2=27737&view=diff
==============================================================================
--- trunk/test_suite/system_tests/rdc.py        (original)
+++ trunk/test_suite/system_tests/rdc.py        Tue Mar  3 13:51:18 2015
@@ -137,6 +137,75 @@
                 j += 1
 
 
+    def test_rdc_copy_back_calc(self):
+        """Test the operation of the rdc.copy user function for 
back-calculated values."""
+
+        # Data directory.
+        dir = status.install_path + 
sep+'test_suite'+sep+'shared_data'+sep+'align_data'+sep
+
+        # Set up two data identical pipes.
+        pipes = ['orig', 'new']
+        delete = [':6', ':11']
+        for i in range(2):
+            # Create a data pipe.
+            self.interpreter.pipe.create(pipes[i], 'N-state')
+
+            # Load the spins.
+            self.interpreter.sequence.read(file='tb.txt', dir=dir, 
spin_id_col=1)
+            self.interpreter.spin.element('N')
+
+            # Delete the residue.
+            self.interpreter.residue.delete(delete[i])
+
+            # Attach protons.
+            self.interpreter.sequence.attach_protons()
+            self.interpreter.sequence.display()
+
+            # Create the interatomic data containers.
+            self.interpreter.interatom.define(spin_id1='@N', spin_id2='@H')
+
+        # Printout.
+        print("\n\nInteratomic data containers for the 'orig' data pipe:")
+        for interatom in interatomic_loop(pipe='orig'):
+            print("'%s' '%s'" % (interatom.spin_id1, interatom.spin_id2))
+        print("\nInteratomic data containers for the 'new' data pipe:")
+        for interatom in interatomic_loop(pipe='new'):
+            print("'%s' '%s'" % (interatom.spin_id1, interatom.spin_id2))
+
+        # Load the RDCs into the first data pipe.
+        self.interpreter.pipe.switch('orig')
+        self.interpreter.rdc.read(align_id='tb', file='tb.txt', dir=dir, 
spin_id1_col=1, spin_id2_col=2, data_col=3, error_col=4)
+
+        # Create back-calculated RDC values from the real values.
+        for interatom in interatomic_loop():
+            if hasattr(interatom, 'rdc'):
+                if not hasattr(interatom, 'rdc_bc'):
+                    interatom.rdc_bc = {}
+                interatom.rdc_bc['tb'] = interatom.rdc['tb'] + 1.0
+
+        # Copy the RDCs, including back-calculated values, into the second 
data pipe.
+        self.interpreter.rdc.copy(pipe_from='orig', pipe_to='new', 
align_id='tb', back_calc=True)
+
+        # Checks.
+        rdcs = [
+            [ -26.2501958629, 7.26317614156, -1.24840526981, 5.31803314334, 
14.0362909456, 1.33652530397, -1.6021670281],
+            [ -26.2501958629, 9.93081766942, 7.26317614156, -1.24840526981, 
5.31803314334, 14.0362909456, -1.6021670281]
+        ]
+        for i in range(2):
+            self.interpreter.pipe.switch(pipe_name=pipes[i])
+            self.assertEqual(count_spins(), 14)
+            self.assertEqual(len(cdp.interatomic), 7)
+            j = 0
+            for interatom in interatomic_loop():
+                # Residue 6 in the 'new' data pipe has no RDCs.
+                if i == 1 and j == 1:
+                    self.assert_(not hasattr(interatom, 'rdc'))
+                else:
+                    self.assertAlmostEqual(rdcs[i][j], interatom.rdc['tb'])
+                    self.assertAlmostEqual(rdcs[i][j]+1.0, 
interatom.rdc_bc['tb'])
+                j += 1
+
+
     def test_rdc_load(self):
         """Test for the loading of some RDC data with the spin ID format."""